1-[[3-[[4-[(1E)-2-chloro-1-methylsulfanylbuta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one

C29H25ClF3N3O2S — CID 88952916

About 1-[[3-[[4-[(1E)-2-chloro-1-methylsulfanylbuta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one

1-[[3-[[4-[(1E)-2-chloro-1-methylsulfanylbuta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one (PubChem CID 88952916) has the molecular formula C29H25ClF3N3O2S and a molecular weight of 572.05 g/mol. Its IUPAC name is 1-[[3-[[4-[(1E)-2-chloro-1-methylsulfanylbuta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 1-[[3-[[4-[(1E)-2-chloro-1-methylsulfanylbuta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
• PubChem CID: 88952916
• Molecular Formula: C29H25ClF3N3O2S
• Molecular Weight: 572.05 g/mol
• Exact Mass: 571.13
• IUPAC Name: 1-[[3-[[4-[(1E)-2-chloro-1-methylsulfanylbuta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
• SMILES: C=C/C(Cl)=C(\SC)c1cc(C)nc2c(OCc3c(C)ccnc3Cn3cccc(C(F)(F)F)c3=O)cccc12
• InChI: InChI=1S/C29H25ClF3N3O2S/c1-5-23(30)27(39-4)20-14-18(3)35-26-19(20)8-6-10-25(26)38-16-21-17(2)11-12-34-24(21)15-36-13-7-9-22(28(36)37)29(31,32)33/h5-14H,1,15-16H2,2-4H3/b27-23+
• InChIKey: VYQGCKWLBFOJEJ-SLEBQGDGSA-N
• XLogP: 7.51
• TPSA: 57.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.05
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[4-[(1E)-2-chloro-1-methylsulfanylbuta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?

The IUPAC name of 1-[[3-[[4-[(1E)-2-chloro-1-methylsulfanylbuta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one (CID 88952916) is 1-[[3-[[4-[(1E)-2-chloro-1-methylsulfanylbuta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one.

What is the SMILES notation for 1-[[3-[[4-[(1E)-2-chloro-1-methylsulfanylbuta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?

The canonical SMILES for 1-[[3-[[4-[(1E)-2-chloro-1-methylsulfanylbuta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one is C=C/C(Cl)=C(\SC)c1cc(C)nc2c(OCc3c(C)ccnc3Cn3cccc(C(F)(F)F)c3=O)cccc12.

What is the InChIKey of 1-[[3-[[4-[(1E)-2-chloro-1-methylsulfanylbuta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?

The InChIKey is VYQGCKWLBFOJEJ-SLEBQGDGSA-N. The full InChI is InChI=1S/C29H25ClF3N3O2S/c1-5-23(30)27(39-4)20-14-18(3)35-26-19(20)8-6-10-25(26)38-16-21-17(2)11-12-34-24(21)15-36-13-7-9-22(28(36)37)29(31,32)33/h5-14H,1,15-16H2,2-4H3/b27-23+.

What are the key properties of 1-[[3-[[4-[(1E)-2-chloro-1-methylsulfanylbuta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?

1-[[3-[[4-[(1E)-2-chloro-1-methylsulfanylbuta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 572.05 g/mol, XLogP of 7.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[[4-[(1E)-2-chloro-1-methylsulfanylbuta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 88952916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).